2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropane-1,3-diol

• ChemBase编号: 687949
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(n(cnc1c1ccccc1)C(CO)(CO)C)c1nc[nH]c1
• Canonical SMILES: OCC(n1cnc(c1c1c[nH]cn1)c1ccccc1)(CO)C
• InChI: InChI=1S/C16H18N4O2/c1-16(8-21,9-22)20-11-19-14(12-5-3-2-4-6-12)15(20)13-7-17-10-18-13/h2-7,10-11,21-22H,8-9H2,1H3,(H,17,18)
• InChIKey: UPFYXCAKORCIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropane-1,3-diol
• IUPAC传统名: 2-[5-(1H-imidazol-4-yl)-4-phenylimidazol-1-yl]-2-methylpropane-1,3-diol
• 别名: 2-methyl-2-(5'-phenyl-1H,3'H-4,4'-biimidazol-3'-yl)propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 13.078065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.60060745
• LogD (pH = 7.4): 0.90069944
• Log P: 0.906274
• 摩尔折射率: 83.1632 cm^3
• 极化性: 34.40024 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.17
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5